2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide

C24H27N3O3S — CID 94009680

IUPAC2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-16-13-14-19(23-20-11-7-8-12-21(20)24(28)27(3)25-23)15-22(16)31(29,30)26-17(2)18-9-5-4-6-10-18/h4-6,9-10,13-15,17,26H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyHRTYQLUHQRTDLT-QGZVFWFLSA-N
MW437.57 g/mol
LogP3.67
Rot. Bonds5

About 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide

2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 94009680) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID94009680
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-16-13-14-19(23-20-11-7-8-12-21(20)24(28)27(3)25-23)15-22(16)31(29,30)26-17(2)18-9-5-4-6-10-18/h4-6,9-10,13-15,17,26H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyHRTYQLUHQRTDLT-QGZVFWFLSA-N
XLogP3.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 94009680) is 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide is Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is HRTYQLUHQRTDLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-13-14-19(23-20-11-7-8-12-21(20)24(28)27(3)25-23)15-22(16)31(29,30)26-17(2)18-9-5-4-6-10-18/h4-6,9-10,13-15,17,26H,7-8,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide?
2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 437.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 94009680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).